4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid

C13H14O3 — CID 1480753

IUPAC4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C13H14O3/c14-12(6-7-13(15)16)11-5-4-9-2-1-3-10(9)8-11/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKeyRFLLWOTWTNVNOR-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.22
Rot. Bonds4

About 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid

4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid (PubChem CID 1480753) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid
PubChem CID1480753
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C13H14O3/c14-12(6-7-13(15)16)11-5-4-9-2-1-3-10(9)8-11/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKeyRFLLWOTWTNVNOR-UHFFFAOYSA-N
XLogP2.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid (CID 1480753) is 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid?
The InChIKey is RFLLWOTWTNVNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c14-12(6-7-13(15)16)11-5-4-9-2-1-3-10(9)8-11/h4-5,8H,1-3,6-7H2,(H,15,16).
What are the key properties of 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid?
4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid has a molecular weight of 218.25 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid is sourced from PubChem (CID 1480753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).